============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. PHE 5 1.000 12.075 16.017 -3.267 -99.200 -91.000 TYR 31 0.840 17.677 35.114 12.532 -99.200 -91.000 HIS 32 0.900 20.667 39.549 12.387 -99.200 -91.000 HIS 45 0.900 -1.670 24.089 -7.866 -99.200 -91.000 PHE 48 1.000 5.663 22.187 -6.725 -99.200 -91.000 PHE 49 1.000 16.002 21.701 -2.923 -99.200 -91.000 PHE 61 1.000 10.352 31.539 -4.422 -99.200 -91.000 TRP 64 1.040 3.787 32.850 -3.952 -99.200 -91.000 TRP6 64 1.020 5.091 31.617 -2.412 -99.200 -91.000 PHE 75 1.000 9.877 25.370 13.768 -99.200 -91.000 TRP 86 1.040 20.820 40.653 7.383 -99.200 -91.000 TRP6 86 1.020 22.631 42.140 7.742 -99.200 -91.000 PHE 96 1.000 0.388 27.311 11.937 -99.200 -91.000 TYR 103 0.840 7.018 30.798 23.634 -99.200 -91.000 TYR 123 0.840 3.793 14.691 9.888 -99.200 -91.000 TYR 133 0.840 20.337 21.067 8.291 -99.200 -91.000 HIS 150 0.900 15.493 18.143 7.592 -99.200 -91.000 TRP 159 1.040 -0.392 21.014 2.677 -99.200 -91.000 TRP6 159 1.020 -1.034 23.115 1.796 -99.200 -91.000 PHE 165 1.000 1.173 22.180 16.410 -99.200 -91.000 PHE 194 1.000 17.892 44.489 7.203 -99.200 -91.000 TYR 223 0.840 48.497 37.562 40.821 -99.200 -91.000 PHE 230 1.000 45.224 33.840 43.878 -99.200 -91.000 PHE 243 1.000 36.705 30.370 51.699 -99.200 -91.000 TYR 258 0.840 37.683 25.400 50.675 -99.200 -91.000 TYR 271 0.840 36.385 37.444 59.562 -99.200 -91.000 HIS 272 0.900 44.231 39.231 53.838 -99.200 -91.000 HIS 280 0.900 37.844 47.693 41.762 -99.200 -91.000 TYR 281 0.840 40.788 39.633 38.565 -99.200 -91.000 TYR 291 0.840 28.063 43.261 30.332 -99.200 -91.000 HIS 307 0.900 22.557 44.240 12.259 -99.200 -91.000 PHE 310 1.000 15.204 41.867 20.421 -99.200 -91.000 PHE 344 1.000 24.915 49.006 23.229 -99.200 -91.000 TRP 351 1.040 18.145 60.173 12.734 -99.200 -91.000 TRP6 351 1.020 16.806 58.239 12.438 -99.200 -91.000 PHE 354 1.000 11.016 58.857 23.841 -99.200 -91.000 TYR 358 0.840 4.487 49.462 30.064 -99.200 -91.000 HIS 368 0.900 -6.556 44.038 36.022 -99.200 -91.000 PHE 379 1.000 1.205 50.089 42.142 -99.200 -91.000 HIS 386 0.900 9.715 49.201 46.185 -99.200 -91.000 PHE 394 1.000 9.126 47.051 58.298 -99.200 -91.000 PHE 414 1.000 12.457 44.375 44.042 -99.200 -91.000 TYR 418 0.840 11.777 38.052 41.786 -99.200 -91.000 TYR 423 0.840 16.172 28.719 51.443 -99.200 -91.000 PHE 439 1.000 10.856 41.668 58.026 -99.200 -91.000 TYR 443 0.840 2.679 42.172 50.600 -99.200 -91.000 PHE 444 1.000 0.845 36.852 51.893 -99.200 -91.000 PHE 447 1.000 -0.169 45.751 50.539 -99.200 -91.000 TYR 453 0.840 -2.373 36.069 42.137 -99.200 -91.000 TYR 466 0.840 -4.684 25.618 31.960 -99.200 -91.000 HIS 472 0.900 -7.523 34.713 27.306 -99.200 -91.000 TYR 476 0.840 -0.516 22.891 29.664 -99.200 -91.000 PHE 485 1.000 8.413 22.470 51.610 -99.200 -91.000 PHE 490 1.000 11.234 26.629 40.047 -99.200 -91.000 HIS 527 0.900 14.525 52.982 13.162 -99.200 -91.000 HIS 533 0.900 13.541 40.979 30.082 -99.200 -91.000 TYR 570 0.840 8.366 61.125 28.731 -99.200 -91.000 HIS 571 0.900 14.302 59.500 31.944 -99.200 -91.000 TYR 572 0.840 14.698 64.114 24.566 -99.200 -91.000 TRP 576 1.040 20.120 52.116 26.375 -99.200 -91.000 TRP6 576 1.020 20.640 49.816 26.203 -99.200 -91.000 TYR 577 0.840 25.894 57.372 31.292 -99.200 -91.000